Viewer

12L_2_77514

Structure Data

Name

12L_2_77514

Type Code

cqd

Spacegroup

C 2/m

Energy (eV/TO₂)

0.60

FD (T/1000 Å³)

12.812

UC volume (Å³)

1248.823

avg. TD₁₀

201

Lattice Parameters

35.989

9.784

10.632

90.000

160.514

90.000

Topological Data

CS and VS

CS T1	1 4 7 11 15 17 22 26 28 33 37 39 43 48 50 54
VS T1	3.4.3.8.0.0
CS T2	1 4 7 10 15 19 21 25 30 32 35 41 44 46 51 55
VS T2	3.4.4.8.0.0

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.021

data_12L_2_77514_2D_bgbmin.cif
# energy = 0.598428
#FD = 12.81 T-atoms/1000 Angstroms^3

_cell_length_a           35.9886
_cell_length_b           9.7843
_cell_length_c           10.6320
_cell_angle_alpha        90.0000
_cell_angle_beta         160.5142
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/m'
_symmetry_Int_Tables_number 12

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.11310 0.15847 0.43056
O O_11_1 0.00000 0.20825 1.00000
O O_11_2 0.13544 0.00000 0.46620
O O_12_1 0.09224 0.16837 0.52630
O O_12_2 0.27959 0.25207 0.28602
Si Si2 0.21217 0.14868 0.97833
O O_22_1 0.25000 0.25000 1.00000
O O_22_2 0.26918 0.00000 1.13902

_iza_sc_Energy_eV_TO2 = 0.598428

_iza_sc_FrameworkDensity = 12.811965

_iza_sc_avgTD10 = 200.000

loop_
_iza_sc_CoordinationSequence
1 4 7 10 15 19 21 25 30 32 35 41 44 46 51 55 
1 4 7 11 15 17 22 26 28 33 37 39 43 48 50 54

loop_
_iza_sc_VertexSymbols
3.4.4.8.0.0
3.4.3.8.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.113099 0.158470 0.430557
EDGE 1 -0.113099 0.158470 -0.430557
EDGE 1 0.113099 -0.158470 0.430557
EDGE 1 0.212170 0.148683 0.978331
EDGE 1 0.287830 0.351317 1.021669
ATOM 2 4 0.212170 0.148683 0.978331
EDGE 2 0.287830 0.351317 1.021669
EDGE 2 0.212170 -0.148683 0.978331
EDGE 2 0.113099 0.158470 0.430557
EDGE 2 0.386901 0.341530 1.569443

#MMJT_TO_anneal_parms 21 35.988562708 9.784349654 10.632018237 2.801500579 0.113099233 0.158470073 0.430557101 0.212169936 0.148683141 0.978331433 0.208247343 0.135438601 0.466199138 0.092236189 0.168366632 0.526303812 0.279587801 0.252065994 0.286018270 0.269183526 1.139022422 0.598428266
# Graph Descriptor
# 12
# 2
# 0 0 
# 6
# 0 3 0
# 0 18 0
# 0 0 1
# 0 17 1
# 1 17 1
# 1 18 1

Viewer

12L_2_77514

CIF file

CGD file